7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C18H20N2O3S — CID 118745648

About 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 118745648) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
• PubChem CID: 118745648
• Molecular Formula: C18H20N2O3S
• Molecular Weight: 344.44 g/mol
• Exact Mass: 344.12
• IUPAC Name: 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
• SMILES: O=C(O)c1cc2c(nc1-c1ccsc1)CCN(C1CCOC1)CC2
• InChI: InChI=1S/C18H20N2O3S/c21-18(22)15-9-12-1-5-20(14-3-7-23-10-14)6-2-16(12)19-17(15)13-4-8-24-11-13/h4,8-9,11,14H,1-3,5-7,10H2,(H,21,22)
• InChIKey: HKJPJZJTZTVQFL-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.44
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?

The IUPAC name of 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 118745648) is 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

What is the SMILES notation for 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?

The canonical SMILES for 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is O=C(O)c1cc2c(nc1-c1ccsc1)CCN(C1CCOC1)CC2.

What is the InChIKey of 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?

The InChIKey is HKJPJZJTZTVQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-18(22)15-9-12-1-5-20(14-3-7-23-10-14)6-2-16(12)19-17(15)13-4-8-24-11-13/h4,8-9,11,14H,1-3,5-7,10H2,(H,21,22).

What are the key properties of 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?

7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 344.44 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 118745648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).